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Research project

X-Ray Crystallography National Facility

Staff

Lead researchers

Professor Simon Coles

Professor of Structural Chemistry
Research interests
  • The work we do is highly collaborative and multidisciplinary and can broadly be split into three overlapping themes:
  • 1) National Crystallography Service (NCS, www.ncs.ac.uk) & Physical Sciences Data-science Service (PSDS, www.psds.ac.uk) These national centres provide centralised facilities for UK researchers at a level that is beyond that achievable in any single institution. The NCS provides data collection and crystal structure analysis for the UK chemistry community. It also performs projects based on more advanced techniques, involving a dedicated team of experts employing cutting edge techniques and the use of very high-powered laboratory diffractometers or the UK synchrotron, Diamond. The PSDS provides national-level access to databases and is building infrastructure on top of these to drive and support data-driven approaches to scientific discovery.
  • 2) Structural Chemistry We have an interest in determining the mechanisms of solid-state reactions and transformations and use a variety of diffraction and physical characterisation methods for this. Other work focuses on discovering and investigating structure-property relationships, the determination of charge densities and their properties and 'value-added' quantum mechanical calculations to compute properties from crystal structures. We also collaborate with other disciplines in a number of areas such as macromolecular crystallography (Biology), crystal growth (biology) and CT imaging (Engineering).
Connect with Simon

Email: S.J.Coles@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

Influence of fluorinated substituents on the near-infrared phosphorescence of 5d metallocorroles
Krister Engedal Johannessen, Martin Amund Langaas Johansen, Rune F. Einrem, Laura J. McCormick McPherson, Abraham B. Alemayehu, Sergey M. Borisov & Abhik Ghosh, 2023, ACS Organic and Inorganic Au, 3(5), 241-245
DOI: 10.1021/acsorginorgau.3c00016
Type: letterEditorial
2-(5,6-diphenyl-1,2,4-triazin-3-yl)pyridinium dichloroiodate (I)
M. Carla Aragoni, Vito Lippolis, Annalisa Mancini, Anna Pintus, Enrico Podda, James B. Orton, Simon J. Coles & Massimiliano Arca, 2023, Molbank, 2023(2)
DOI: 10.3390/M1662
Type: article
2-(2,7-Bis(pyridin-3-ylethynyl)fluoren-9-ylidene)malononitrile
Enrico Podda, Massimiliano Arca, Anna Pintus, Francesca Meloni, Vito Lippolis, Giulio Ferino, James B. Orton, Simon J. Coles & Maria Carla Aragoni, 2023, Molbank, 2023(2)
DOI: 10.3390/M1619
Type: article
Synthesis and structural characterization of copper complexes containing “R-substituted” Bis-7-azaindolyl borate ligands
Miriam Jackson, Simon D. Thomas, Graham J. Tizzard, Simon J. Coles & Gareth R. Owen, 2023, Molecules, 28(12)
DOI: 10.3390/molecules28124825
Type: article
Advanced crystallisation methods for small organic molecules
J. P. Metherall, R. C. Carroll, S. J. Coles, M. J. Hall & M. R. Probert, 2023, Chemical Society Reviews, 52(6), 1995-2010
DOI: 10.1039/d2cs00697a
Type: review